EVODEX.1-P6992 - Partial Reaction

SMIRKS

[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:72][H:87].[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:29]([C:28]([C:27]([C@:26]([N:25]([C:23]([C:22]([C:21]([C@:20]([N:19]([C:17]([C:16]1:[C:15]([H:103]):[C:14]([H:102]):[C:13]([N:12]([C:11]([C@@:10]2([H:131])[C:9]([H:100])([H:101])[C:5]3:[C:4](:[N:3]([H:98]):[C:2](=[N:1][H:136]):[N:8]([H:99]):[C:6]:3=[O:7])[C:50]([H:134])([H:135])[C:49]2([H:132])[H:133])([H:129])[H:130])[H:128]):[C:48]([H:127]):[C:47]:1[H:126])=[O:18])[H:125])([C:44](=[O:45])[O:46][H:123])[H:124])([H:121])[H:122])([H:119])[H:120])=[O:24])[H:118])([C:41](=[O:42])[O:43][H:116])[H:117])([H:114])[H:115])([H:112])[H:113])=[O:30]>>[N:1](=[C:2]1:[N:3]([H:98]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:99])[C:9]([H:100])([H:101])[C@@:10]([C:11]([N:12]([C:13]1:[C:14]([H:102]):[C:15]([H:103]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:72][H:87])([H:112])[H:113])([H:114])[H:115])([C:41](=[O:42])[O:43][H:116])[H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([C:44](=[O:45])[O:46][H:123])[H:124])[H:125]):[C:47]([H:126]):[C:48]:1[H:127])[H:128])([H:129])[H:130])([H:131])[C:49]([H:132])([H:133])[C:50]2([H:134])[H:135])[H:136]

Derived Operators

EVODEX.1-F550 - Elemental Balance

P	-2
O	-13
C	-15
N	-6
H	-22

EVODEX.1-M520 - Mass Difference

-556.07216

EVODEX.1-E1371 - Reaction Operator E

[#6:47](-[#6@@:45])(=[#8:48])-[#7](-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8:80]-[H:138])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8:80]-[H:138]

EVODEX.1-C1467 - Reaction Operator C

EVODEX.1-N1879 - Reaction Operator N

[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:72]-[H:87].([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:29](-[#6:28]-[#6:27]-[#6@:26](-[#7:25])(-[#6:41])-[H:117])=[#8:30].[#6:21]-[#6@:20](-[#7:19])(-[#6:44])-[H:124])>>([#7:19]-[#6@@:20](-[#6:21])(-[#6:44])-[H:124].[#7:25]-[#6@@:26](-[#6:27]-[#6:28]-[#6:29](=[#8:30])-[#8:72]-[H:87])(-[#6:41])-[H:117])

EVODEX.1-Em801 - Reaction Operator Em

[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]

EVODEX.1-Cm320 - Reaction Operator Cm

[#7]-[#6:41].[#15]-[#8:90]>>[#6:41]-[#8:90]

EVODEX.1-Nm717 - Reaction Operator Nm

[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]

Source Full Reactions

EVODEX.1-R7627

[N:51]([C:52]1:[N:53]:[C:54]([H:83]):[N:55]:[C:56]2:[C:57]:1:[N:58]:[C:59]([H:84]):[N:60]:2[C@:61]1([H:85])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:86])[O:69][P:70](=[O:71])([O:72][H:87])[O:73][H:88])([H:89])[H:90])([H:91])[C@:74]([O:75][H:92])([H:93])[C@:76]1([O:77][H:94])[H:95])([H:96])[H:97].[N:1](=[C:2]1:[N:3]([H:98]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:99])[C:9]([H:100])([H:101])[C@@:10]([C:11]([N:12]([C:13]1:[C:14]([H:102]):[C:15]([H:103]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:104])([H:105])[H:106])([H:107])[H:108])([C:38](=[O:39])[O:40][H:109])[H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([C:41](=[O:42])[O:43][H:116])[H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([C:44](=[O:45])[O:46][H:123])[H:124])[H:125]):[C:47]([H:126]):[C:48]:1[H:127])[H:128])([H:129])[H:130])([H:131])[C:49]([H:132])([H:133])[C:50]2([H:134])[H:135])[H:136].[H][O:80][P:79](=[O:78])([O:81][H:138])[O:82][H:139]>>[H][N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[O:37][H:104])([H:105])[H:106])([H:107])[H:108])([C:38](=[O:39])[O:40][H:109])[H:110])[H:111].[N:51]([C:52]1:[N:53]:[C:54]([H:83]):[N:55]:[C:56]2:[C:57]:1:[N:58]:[C:59]([H:84]):[N:60]:2[C@:61]1([H:85])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:86])[O:69][P:70](=[O:71])([O:73][H:88])[O:80][P:79](=[O:78])([O:81][H:138])[O:82][H:139])([H:89])[H:90])([H:91])[C@:74]([O:75][H:92])([H:93])[C@:76]1([O:77][H:94])[H:95])([H:96])[H:97].[N:1](=[C:2]1:[N:3]([H:98]):[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:99])[C:9]([H:100])([H:101])[C@@:10]([C:11]([N:12]([C:13]1:[C:14]([H:102]):[C:15]([H:103]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:72][H:87])([H:112])[H:113])([H:114])[H:115])([C:41](=[O:42])[O:43][H:116])[H:117])[H:118])([H:119])[H:120])([H:121])[H:122])([C:44](=[O:45])[O:46][H:123])[H:124])[H:125]):[C:47]([H:126]):[C:48]:1[H:127])[H:128])([H:129])[H:130])([H:131])[C:49]([H:132])([H:133])[C:50]2([H:134])[H:135])[H:136]